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Herb: 5Ingredient: 1Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17900
- Core Entity Id
- 23071
- Source Entity Count
- 1
- Preferred Name
- (e,e,e)-n-(2-methylpropyl)-hexadeca-2,6,8-trien-10-ynamide
- Name En
- Pubchem Id
- 5281152
- Smiles Canonical
- CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C
- Molecular Formula
- C20H31NO
- Molecular Weight
- 301.4740
- Inchikey
- OIPHBJBKSAKTTI-IVZWYUIFSA-N
- Inchi
- InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+
- Isomeric Smiles
- CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C
- Cas Id
- Ob Score
- Mol Logp
- 4.7911
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 10
- Drug Likeness
- 0.2670
- Polar Surface Area
- 29.1000
- Molecular Volume
- 298.4000
- Alogp
- 5.9280
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(E,E,E)-N-(2-Methylpropyl)-Hexadeca-2,6,8-Trien-10-Ynamide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(E,E,E)-N-(2-Methylpropyl)-hexadeca-2,6,8-trien-10-ynamide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(e,e,e)-n-(2-methylpropyl)-hexadeca-2,6,8-trien-10-ynamide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(e,e,e)-n-(2-methylpropyl)-hexadeca-2,6,8-trien-10-ynamide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(e,e,e)-n-(2-methylpropyl)-hexadeca-2,6,8-trien-10-ynamide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E,6E,8E)-N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E,6E,8E)-N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E,8E)-N-Isobutyl-2,6,8-hexadecatriene-10-yneamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2E,6E,8E)-N-Isobutyl-2,6,8-hexadecatriene-10-yneamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide
Role
alias
Source
HERB_v2
Preferred
No
Name
(e, e, e)-n-(2-methylpropyl)-hexadeca-2,6,8-trien-10-ynamide
Role
alias
Source
TCMBank
Preferred
No
Name
2,6,8-Hexadecatrien-10-ynamide, N-(2-methylpropyl)-, (E,E,E)-
Role
alias
Source
HERB_v2
Preferred
No
Name
2,6,8-Hexadecatrien-10-ynamide, N-(2-methylpropyl)-, (E,E,E)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
86926-57-0
Role
alias
Source
HERB_v2
Preferred
No
Name
86926-57-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
C08454
Role
alias
Source
HERB_v2
Preferred
No
Name
C08454
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:282
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:282
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID001183053
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID001183053
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27105288
Role
alias
Source
HERB_v2
Preferred
No
Name
Q27105288
Role
alias
Source
itcmdb_public
Preferred
No
Name
希腊蓍草
Role
TCM_name
Source
TCMBank
Preferred
No
Name
XI LA SHI CAO
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Greek Yarrow
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E,6E,8E)-N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamide(2E,6E,8E)-N-Isobutyl-2,6,8-hexadecatriene-10-yneamide(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide(e, e, e)-n-(2-methylpropyl)-hexadeca-2,6,8-trien-10-ynamide2,6,8-Hexadecatrien-10-ynamide, N-(2-methylpropyl)-, (E,E,E)-86926-57-0C08454CHEBI:282DTXSID001183053Q27105288希腊蓍草XI LA SHI CAOGreek Yarrow
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN024881
Npass
NPC181584
Tcmid
1468425476
Sym Map
SMIT18873
Pub Chem
5281152
Tcmbank
TCMBANKIN010415TCMBANKIN056636
Etcm Ingredient
(E,E,E)-N-(2-Methylpropyl)-hexadeca-2,6,8-trien-10-ynamide
Itcmdb Generated
ITX-INGREDIENT-569712B5D2C3ITX-INGREDIENT-AED3C84A55EF
Attributes
Merged source attributes and domain-specific metadata.
Ic
3.69784
Jx
3.58703
Jy
3.64409
Bic
0.77769
Cic
0.76158
Phi
14.3916
Sic
0.82921
Log D
5.928
Sc 0
22
Sc 1
21
Sc 2
22
Type
Other ingredients
Alog P
5.928
Chi 0
16.4684
Chi 1
10.6639
Chi 2
8.10768
In Ch I
InChI=1S/C20H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19(2)3/h10-13,16-17,19H,4-7,14-15,18H2,1-3H3,(H,21,22)/b11-10+,13-12+,17-16+
Mol Wt
301.474
Pmi X
32.7012
Energy
55.47
Sc 3 C
2
Sc 3 P
20
Smiles
CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C
Zagreb
86
Chi 3 C
0.69692
Chi 3 P
5.03729
Chi V 0
14.3994
Chi V 1
8.40846
Chi V 2
5.6842
Kappa 1
22
Kappa 2
17.3554
Kappa 3
19
Mol Log P
4.791100000000004
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
100.309
Chi 3 Ch
0
Dipole X
8.02444
Dipole Y
5.86688
Dipole Z
-0.0005
Iac Mean
1.19926
In Ch Ikey
OIPHBJBKSAKTTI-IVZWYUIFSA-N
Is Chiral
0
Suppress
0
Tcm Name
希腊蓍草
Admet Bbb
1.202
Chi V 3 C
0.46717
Chi V 3 P
2.88791
Es Sum D O
11.406
Es Sum T N
0
E Adj Equ
206.51
E Adj Mag
240.215
Hba Count
1
Hbd Count
1
Iac Total
63.5611
Jurs Rasa
0.90974
Jurs Rncg
0.2093
Jurs Rncs
3.11293
Jurs Rpcg
0.91168
Jurs Rpcs
9.24819
Jurs Rpsa
0.09025
Jurs Sasa
702.212
Jurs Tasa
638.837
Jurs Tpsa
63.3753
Num Atoms
22
Num Bonds
21
Num Rings
0
Shadow Xy
109.507
Shadow Xz
86.2064
Shadow Yz
18.6821
Shadow Nu
8.58846
Tcm Name2
XI LA SHI CAO
V Adj Equ
206
V Adj Mag
226.477
Mol2 Path
/TCM_database/2003_3d_all/5827.mol2
Reference
658
Chi V 3 Ch
0
Dipole Mag
9.94041
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
6.173
Kappa 1 Am
20.25
Kappa 2 Am
15.6353
Kappa 3 Am
17.25
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
11.479
Es Sum Dss C
-0.004
Es Sum S Ch3
6.362
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
2.855
Es Sum Sss N
0
Jurs Dpsa 1
-563.576
Jurs Dpsa 3
49.7503
Jurs Fnsa 1
0.90128
Jurs Fnsa 2
-1.34193
Jurs Fnsa 3
-0.06652
Jurs Fpsa 1
0.09871
Jurs Fpsa 2
0.02547
Jurs Fpsa 3
0.00433
Jurs Pnsa 1
632.894
Jurs Pnsa 2
-942.316
Jurs Pnsa 3
-46.7044
Jurs Ppsa 1
69.318
Jurs Ppsa 3
3.04595
Jurs Wnsa 1
444.426
Jurs Wnsa 2
-661.706
Jurs Wnsa 3
-32.7964
Jurs Wpsa 1
48.676
Jurs Wpsa 3
2.1389
Num Pi Bonds
0
Tcm Name En
Greek Yarrow
Admet Psa 2 D
30.111
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
2
Es Sum Ss Ch2
7.239
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.487
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
2
Num H Donors
1
Admet Alog P98
5.928
Admet Ext Ppb
2.82863
Drug Likeness
0.267
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
6
Es Count Dss C
1
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
1
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
31
Num Ring Bonds
0
Organic Count
22
Rad Of Gyration
5.58357
Shadow Xyfrac
0.52872
Shadow Xzfrac
0.86016
Shadow Yzfrac
0.77469
Strain Energy
41.59
Es Count Ss Ch2
7
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
301.241
Molecular Sasa
617.385
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
29.3384
Shadow Ylength
7.05953
Shadow Zlength
3.41602
Admet Bbb Level
0
Isomeric Smiles
CCCCCC#C/C=C/C=C/CC/C=C/C(=O)NCC(C)C
Molecular Savol
532.307
Num Atom Classes
21
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.85289
Admet Solubility
-4.817
Canonical Smiles
CCCCCC#CC=CC=CCCC=CC(=O)NCC(C)C
Herb Alias Names
(E,E,E)-N-(2-Methylpropyl)hexadeca-2,6,8-trien-10-ynamide86926-57-0(2E,6E,8E)-N-(2-methylpropyl)hexadeca-2,6,8-trien-10-ynamideC08454CHEBI:282(2E,6E,8E)-N-Isobutyl-2,6,8-hexadecatriene-10-yneamideDTXSID001183053Q271052882,6,8-Hexadecatrien-10-ynamide, N-(2-methylpropyl)-, (E,E,E)-
Minimized Energy
13.88
Molecular Weight
301.240
Molecular Volume
298.4
Molecular Weight
301.5 g/mol
Num Macro Chains
0
Molecular Formula
C20H31NO
Molecular Formula
C20H31NO
Molecular Formula
C20H31NO
Num Rotatable Bonds
10
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
22
Num Explicit Bonds
21
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
12
Molecular Polar Sasa
58.5778
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-7.855
Admet Ext Hepatotoxic
-3.21106
Admet Unknown Alog P98
0
Molecular Surface Area
379.68
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
2
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
29.1
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.094
Admet Ext Ppb Applicability#Md
12.9898
Fda Maximum Daily Dose (Fdamdd)
0.844
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.8898
Admet Ext Ppb Applicability#Mdpvalue
0.005808
Molecular Fractional Polar Surface Area
0.076
Admet Ext Hepatotoxic Applicability#Md
10.947
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.000035
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.007326
Quantitative Estimate Of Drug Likeness（Qed）
0.267